Pteros  2.0
Molecular modeling library for human beings!
pteros::Atom Class Reference

Class which represents a single atom. More...

#include <atom.h>

Public Attributes

General fields
int resid
 Residue ID (unique only inside given chain)
 
std::string name
 Atom name (CA, O, N, etc.)
 
char chain
 Chain. Single letter (A,B,Z)
 
std::string resname
 Residue name in 3-letters code (ALA, GLY, MET, etc.)
 
std::string tag
 Arbitrary textual tag.
 
float occupancy
 Occupancy field.
 
float beta
 B-factor field.
 
int resindex
 Unique residue ID. More...
 
Force-field related fields
float mass
 Atom mass
 
float charge
 Atom charge
 
int type
 Atom type code. -1 means unknown.
 
std::string type_name
 Atom type name - textual representation of the atom type
 

Detailed Description

Class which represents a single atom.

Coordinates are stored separately in the System.

Member Data Documentation

int pteros::Atom::resindex

Unique residue ID.

For multi-chain proteins this marks each residue in unique way regardless of the chain


The documentation for this class was generated from the following file: